Information card for entry 7109445

Structure parameters

• Formula: C144 H126 Cl0 Cu6 F0 N12 O0 P6 S0 Se6
• Calculated formula: C144 H126 Cu6 N12 P6 Se6
• SMILES: C12=C3P4(C(=C2CCCC1)c1[n](cccc1)[Cu]12[n]5ccccc5C5=C6CCCCC6=C6P5(c5ccccc5)=[Se]2[Cu]2([n]5c6cccc5)[n]5c(C6=C7CCCCC7=C7P6(c6ccccc6)=[Se]2[Cu]2([n]6c(C8=C9CCCCC9=C9c%10[n](cccc%10)[Cu]%10([n]%11c(C%12=C%13CCCCC%13=C%13P%12(c%12ccccc%12)=[Se]%10[Cu]%10([n]%12c%13cccc%12)[n]%12c(C%13=C%14CCCCC%14=C%14P%13(c%13ccccc%13)=[Se]%10[Cu]([n]%10c3cccc%10)([n]3c%14cccc3)[Se]=41)cccc%12)cccc%11)[Se]2=P89c1ccccc1)cccc6)[n]1c7cccc1)cccc5)c1ccccc1
• Title of publication: Syntheses of CuI polymetallic assemblies from reaction of ligands bearing the 2,5-bis(2-pyridyl)phosphole fragment with CuII precursors
• Authors of publication: Mehdi El Sayed Moussa; Fabian Friess; Wenting Shen; Muriel Hissler; Regis Reau; Christophe Lescop
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6158
• a: 17.136 ± 0.003 Å
• b: 33.131 ± 0.006 Å
• c: 17.782 ± 0.009 Å
• α: 90°
• β: 107.947 ± 0.009°
• γ: 90°
• Cell volume: 9604 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.188
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No